Phenothrin_RR_CONF281_water

Title:	Phenothrin_RR_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417219
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF281_water
O	0.147422	-2.322806	1.314455
O	-0.377927	-2.622599	-0.837030
O	1.718664	2.283401	0.098409
C	-2.731278	-0.722289	0.199160
C	-3.246836	-2.076562	-0.196885
C	-2.067558	-1.981234	0.737670
C	-3.497702	0.098514	1.206010
C	-2.047042	0.116410	-0.851994
C	-4.527676	-2.614146	0.313060
C	-0.712788	-2.351265	0.293223
C	-5.590050	-2.946517	-0.427189
C	-6.828057	-3.504073	0.207423
C	-5.664646	-2.804054	-1.916682
C	1.534426	-2.486407	1.013190
C	2.079970	-1.327807	0.225230
C	1.695873	-0.026307	0.534100
C	2.992602	-1.547289	-0.798247
C	2.204734	1.034749	-0.196987
C	3.511800	-0.473302	-1.509016
C	3.117007	0.824093	-1.224197
C	2.573332	3.354855	0.162375
C	3.846347	3.258893	0.711477
C	2.086715	4.572914	-0.291507
C	4.634062	4.398712	0.793302
C	2.881363	5.705879	-0.191316
C	4.159381	5.624159	0.344866
H	-2.991826	-2.360533	-1.212664
H	-2.263120	-2.172966	1.787500
H	-3.927084	-0.506632	2.003401
H	-4.312931	0.637198	0.719022
H	-2.843550	0.839497	1.669008
H	-2.784666	0.754021	-1.343160
H	-1.566092	-0.475497	-1.628490
H	-1.293117	0.770627	-0.408696
H	-4.597788	-2.747121	1.389062
H	-7.694609	-2.870763	0.000558
H	-6.730700	-3.600911	1.288507
H	-7.064610	-4.490524	-0.200083
H	-5.821436	-3.775769	-2.391907
H	-4.779031	-2.353673	-2.360412
H	-6.522363	-2.186446	-2.194490
H	1.712967	-3.429333	0.493094
H	2.018693	-2.550712	1.987509
H	0.992302	0.173519	1.333485
H	3.292643	-2.557541	-1.047110
H	4.216460	-0.649188	-2.310932
H	3.507100	1.651978	-1.802298
H	4.224696	2.313419	1.078953
H	1.091313	4.632547	-0.713120
H	5.624747	4.325529	1.222583
H	2.499151	6.654323	-0.545250
H	4.778992	6.507937	0.415942

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.428743
O1	C10	1.335547
O2	C10	1.209639
O3	C21	1.372065
O3	C18	1.372099
C4	C8	1.508814
C4	C5	1.502234
C4	C6	1.521663
C4	C7	1.508267
C5	C6	1.507706
C5	C9	1.479727
C5	H27	1.085116
C6	H28	1.084965
C6	C10	1.473044
C7	H30	1.091758
C7	H31	1.091484
C7	H29	1.089221
C8	H34	1.092207
C8	H33	1.088399
C8	H32	1.091733
C9	H35	1.086452
C9	C11	1.336816
C11	C13	1.498149
C11	C12	1.498754
C12	H38	1.093208
C12	H36	1.093063
C12	H37	1.089770
C13	H41	1.092838
C13	H40	1.088142
C13	H39	1.093001
C14	C15	1.503613
C14	H43	1.089930
C14	H42	1.091552
C15	C16	1.391702
C15	C17	1.388731
C16	H44	1.083494
C16	C18	1.385376
C17	H45	1.082851
C17	C19	1.388599
C18	C20	1.389884
C19	H46	1.081920
C19	C20	1.385719
C20	H47	1.082482
C21	C23	1.387974
C21	C22	1.389708
C22	C24	1.387940
C22	H48	1.082639
C23	H49	1.082654
C23	C25	1.387485
C24	C26	1.388574
C24	H50	1.082171
C25	C26	1.388344
C25	H51	1.082082
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.03159941Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85640980	Eh
Nuclear Repulsion	2207.10815146	Eh
Electronic Energy	-3324.96456126	Eh
One Electron Energy	-5904.28835485	Eh
Two Electron Energy	2579.32379360	Eh
Potential Energy	-2230.65351084	Eh
Kinetic Energy	1112.79710104	Eh
Virial Ratio	2.00454648
Dispersion correction	-0.024396868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.08406	29.29335	0.20930
y	-7.00740	7.41819	0.41079
z	-2.31521	2.99375	0.67854
μ [Debye]			2.08516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8564098	Eh
Final Single Point Energy	-1117.88080667
CPCM Dielectric	-0.03159941	Eh
Nuclear Repulsion	2207.10815146	Eh
Dispersion correction	-0.024396868	Eh

Report data

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